ethyl (2R)-4-[3,4-di(propan-2-yl)phenyl]-2-hydroxy-2-(trifluoromethyl)pent-4-enoate

C20H27F3O3 — CID 135007855

IUPACethyl (2R)-4-[3,4-di(propan-2-yl)phenyl]-2-hydroxy-2-(trifluoromethyl)pent-4-enoate
SMILESC=C(C[C@@](O)(C(=O)OCC)C(F)(F)F)c1ccc(C(C)C)c(C(C)C)c1
InChIInChI=1S/C20H27F3O3/c1-7-26-18(24)19(25,20(21,22)23)11-14(6)15-8-9-16(12(2)3)17(10-15)13(4)5/h8-10,12-13,25H,6-7,11H2,1-5H3/t19-/m1/s1
InChIKeyMVIGMOSSSFOVRY-LJQANCHMSA-N
MW372.43 g/mol
LogP5.19
Rot. Bonds7

About ethyl (2R)-4-[3,4-di(propan-2-yl)phenyl]-2-hydroxy-2-(trifluoromethyl)pent-4-enoate

ethyl (2R)-4-[3,4-di(propan-2-yl)phenyl]-2-hydroxy-2-(trifluoromethyl)pent-4-enoate (PubChem CID 135007855) has the molecular formula C20H27F3O3 and a molecular weight of 372.43 g/mol. Its IUPAC name is ethyl (2R)-4-[3,4-di(propan-2-yl)phenyl]-2-hydroxy-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl (2R)-4-[3,4-di(propan-2-yl)phenyl]-2-hydroxy-2-(trifluoromethyl)pent-4-enoate
PubChem CID135007855
Molecular FormulaC20H27F3O3
Molecular Weight372.43 g/mol
Exact Mass372.19
IUPAC Nameethyl (2R)-4-[3,4-di(propan-2-yl)phenyl]-2-hydroxy-2-(trifluoromethyl)pent-4-enoate
SMILESC=C(C[C@@](O)(C(=O)OCC)C(F)(F)F)c1ccc(C(C)C)c(C(C)C)c1
InChIInChI=1S/C20H27F3O3/c1-7-26-18(24)19(25,20(21,22)23)11-14(6)15-8-9-16(12(2)3)17(10-15)13(4)5/h8-10,12-13,25H,6-7,11H2,1-5H3/t19-/m1/s1
InChIKeyMVIGMOSSSFOVRY-LJQANCHMSA-N
XLogP5.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.43
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-[3,4-di(propan-2-yl)phenyl]-2-hydroxy-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of ethyl (2R)-4-[3,4-di(propan-2-yl)phenyl]-2-hydroxy-2-(trifluoromethyl)pent-4-enoate (CID 135007855) is ethyl (2R)-4-[3,4-di(propan-2-yl)phenyl]-2-hydroxy-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for ethyl (2R)-4-[3,4-di(propan-2-yl)phenyl]-2-hydroxy-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for ethyl (2R)-4-[3,4-di(propan-2-yl)phenyl]-2-hydroxy-2-(trifluoromethyl)pent-4-enoate is C=C(C[C@@](O)(C(=O)OCC)C(F)(F)F)c1ccc(C(C)C)c(C(C)C)c1.
What is the InChIKey of ethyl (2R)-4-[3,4-di(propan-2-yl)phenyl]-2-hydroxy-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is MVIGMOSSSFOVRY-LJQANCHMSA-N. The full InChI is InChI=1S/C20H27F3O3/c1-7-26-18(24)19(25,20(21,22)23)11-14(6)15-8-9-16(12(2)3)17(10-15)13(4)5/h8-10,12-13,25H,6-7,11H2,1-5H3/t19-/m1/s1.
What are the key properties of ethyl (2R)-4-[3,4-di(propan-2-yl)phenyl]-2-hydroxy-2-(trifluoromethyl)pent-4-enoate?
ethyl (2R)-4-[3,4-di(propan-2-yl)phenyl]-2-hydroxy-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 372.43 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-[3,4-di(propan-2-yl)phenyl]-2-hydroxy-2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 135007855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).